Singlet and triplet states of the sandwich-type Be2B6 and Be2B7+ clusters. A test for the electron counting rules of aromaticity

Slađana Đorđević and Slavko Radenković

New J. Chem., 2020, 44, 19780
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Structural and electronic configuration of medium-sized strontium doped magnesium SrmMgn clusters and their anions

Hang Yang, Yan Fei Hu, Yu Quan Yuan, Qing Yang Li, Song Guo Xi, Yuan Yuan Li, Jing Yang and Wei Lin

New J. Chem., 2022, 46, 1182
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Theoretical investigations on the structures and electronic and optical properties of neutral and anionic M2-doped B24clusters (M = Li, Na, and K)

Cheng-Gang Li, Ying-Qi Cui, Hao Tian, Zi-Gang Shen, Qin-Qin Shao, Yan-Li Ding and Bao-Zeng Ren

New J. Chem., 2023, 47, 6612
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Electronic structure, stability, and aromaticity of M2B6 (M = Mg, Ca, Sr, and Ba): an interplay between spin pairing and electron delocalization

Slađana Đorđević and Slavko Radenković

Phys. Chem. Chem. Phys., 2022, 24, 5833
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Probing the Structural Evolution and Stabilities of LiBn− (n=2–12) Clusters

Qian Wang, YanFei Hu, QingYang Li, Ting Liu, YuQuan Yuan, Hang Yang and Hongming Jiang

J Clust Sci, 2024, 35, 585
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Structural and electronic properties of neutral and anionic magnesium clusters doped with two barium atoms

Qing Yang Li, Yan Fei Hu, Song Guo Xi, Yuan Yuan Li, Hang Yang, Yu Quan Yuan, Jie Yang and Meng Chun Li

Journal of Molecular Liquids, 2021, 343, 117622
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DFT Study of Structural, Chemical, and Optical Properties in Cun and PdCun−1 Clusters (n = 3–20)

José Aminadat Morato‐Márquez, José Gilberto Torres‐Torres and Filiberto Ortíz‐Chi

J Comput Chem, 2025, 46
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The geometry, electronic and magnetic properties of VLin (n = 2–13) clusters using the first-principles and PSO method

Haitao Liu, Haibin Cao, Xiuhua Cui, Haiming Duan, Qun Jing and Qian Wang

Molecular Physics, 2020, 118
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Structural and electronic properties of neutral boron clusters doped with two potassium atoms

Guo Li Chen, Yu Quan Yuan, Chun Ping Wang, Ying Ying Wang, Ting Liu, Teng Xin Huang, Wei Lin and Jing Yang

J. Korean Phys. Soc., 2023, 82, 1171
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Structural and electronic properties of medium-sized beryllium doped magnesium BeMg clusters and their anions

Yaru Zhao, Yuqing Xu, Peng Chen, Yuquan Yuan, Yu Qian and Qiao Li

Results in Physics, 2021, 26, 104341
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Structural Motifs and Evolution of Boron Nanoclusters

Ekaterina D. Anisimova, Elizaveta E. Vaneeva, Vladimir S. Baturin, Sergey V. Lepeshkin and Artem R. Oganov

J Clust Sci, 2025, 36
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Systematic investigation of structure and electronic properties of Cs doped anionic Bn clusters

Hongming Jiang, Yanfei Hu, Hang Yang, Yuquan Yuan, Hong Jia, Feng Peng and Hongbin Huang

Computational Materials Science, 2023, 218, 111931
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Geometric and electronic structures of FeBn−/0/+ clusters (n = 1–3): insights from advanced computational methods

Hoang Lin Nguyen, Quoc Tri Tran, Kim Tai Dang and Van Tan Tran

J Mol Model, 2025, 31
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Structure search for B7Cr2 clusters: Inverse sandwich structure for the global minimum

P.L. Rodríguez-Kessler and Alvaro Muñoz-Castro

Polyhedron, 2025, 273, 117486
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Probing the structural evolution, electronic and vibrational properties of magnesium clusters doped with two lithium atoms

Su Hong Liu, Ya Jie Qi, Yu Zhu Jin, Yu Ying Wang, Cong Liu, Hua Yang and Zi Xuan Zhang

Computational Materials Science, 2022, 210, 111440
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Probing structural and electronic properties of divalent metal Mg n+1 and SrMg n (n = 2–12) clusters and their anions

Song-Guo Xi, Qing-Yang Li, Yan-Fei Hu, Yu-Quan Yuan, Ya-Ru Zhao, Jun-Jie Yuan, Meng-Chun Li and Yu-Jie Yang

Chinese Phys. B, 2022, 31, 016106
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Exploring the structural evolution and electronic properties of medium-sized barium doped magnesium clusters

Yuan Yuan Li, Yan Fei Hu, Yu Quan Yuan, Qing Yang Li, Song Guo Xi, Hang Yang and Jing Yang

Journal of Molecular Structure, 2022, 1250, 131836
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Inquiring into geometric structures and electronic properties of sodium doped boron clusters: DFT study of NaBn (n = 1–12) clusters

Yuan Yuan Li, Yan Fei Hu, Qi Lai, Yu Quan Yuan, Teng Xin Huang, Qing Yang Li and Hong Bin Huang

Molecular Physics, 2023, 121
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Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/− (n = 1–12)

Ying Ying Wang, Yu Quan Yuan, Yuan Yuan Li, Hang Yang, Jia Hui Gao, Guo Li Chen, Yan Fei Hu and Jing Yang

Eur. Phys. J. D, 2023, 77
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Probing the Structural Evolution, Stabilities and Properties of LiBn (n = 2–12) Clusters

Teng Xin Huang, Yu Quan Yuan, Jun Jie Ding, Yuan Yuan Li, Qing Yang Li, Guo Li Chen and Wei Lin

J Clust Sci, 2023, 34, 2811
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Probing the structural, electronic and spectral properties of a NbB20− cluster

Chenggang Li, Yingqi Cui, Jiaxiu Li, Jiangshui Guo, Lin Cheng, Baozeng Ren and Yuquan Yuan

Molecular Physics, 2021, 119, e1910744
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High-resolution photoelectron imaging of MnB3−: Probing the bonding between the aromatic B3 cluster and 3d transition metals

Ling Fung Cheung, Joseph Czekner, G. Stephen Kocheril and Lai-Sheng Wang

The Journal of Chemical Physics, 2020, 152
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Intelligent Structure Searching and Designs for Nanoclusters: Effective Units in Atomic Manufacturing

Junfeng Gao, Luneng Zhao, Yuan Chang, Yanxue Zhang, Shi Qiu, Yuanyuan Zhao, Hongsheng Liu and Jijun Zhao

Advanced Intelligent Systems, 2024, 6
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Study on the geometric structures and properties of MB2n− (M=V, Cr, Ni; n=8–12) based on the first-principles calculations

Jun-Cui Zhao, Cheng-Gang Li, Chun-Jia Yang, Bo Du, Zhen Sun, Yi-Ming Zhang, Hao Tian and Da Teng

Physica B: Condensed Matter, 2025, 703, 417021
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Probing the structural evolution and stabilities of CsB0/− (n = 2–12) clusters

Hang Yang, Yan-Fei Hu, Yu-Quan Yuan and Jun-Jie Ding

Physica B: Condensed Matter, 2023, 652, 414628
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Systematic investigation of geometric structures and electronic properties of lithium doped magnesium clusters

Chenggang Li, Yingqi Cui, Hao Tian, Qinqin Shao, Jie Zhang, Baozeng Ren and Yuquan Yuan

Computational Materials Science, 2021, 200, 110800
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Theoretical study on the geometric structure and electronic properties of doped clusters Si2Bn (n = 1-12)

ZhiWei Tan, YanFei Hu, DeHui Zhou, Qian Wang, HanHan Zhang, YuQuan Yuan and Xiang Ma

Physics Letters A, 2025, 553, 130694
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Probing the structural evolution, electronic and vibrational properties of magnesium clusters doped with sodium atom*

Guokun Xie, Sen Hao and Ningning Wang

Molecular Physics, 2022, 120
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Study on structures, electronic, spectral and thermodynamic properties of lanthanide-doped boron-based MBn−(M=La, Ce, Pr; n=8, 9) clusters

Cheng-Gang Li, Ying-Qi Cui, Hao Tian, Jie Zhang, Zi-Gang Shen, Bao-Zeng Ren and Yu-Quan Yuan

Journal of Molecular Structure, 2022, 1256, 132566
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Quantum Chemistry Study on the Structures and Electronic Properties of Bimetallic Ca2-Doped Magnesium Ca2Mgn (n = 1–15) Clusters

Chenggang Li, Yingqi Cui, Hao Tian, Baozeng Ren, Qingyang Li, Yuanyuan Li and Hang Yang

Nanomaterials, 2022, 12, 1654
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Tuning structural preference of negatively charged B16 by ionically or covalently interacting with alkali and coinage metals

Xue Dong, Chen Chen and Zhong-hua Cui

Chemical Physics, 2021, 550, 111315
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Structures of Ni-doped B (n = 1–13) clusters: A computational study

P.L. Rodríguez-Kessler, Alejandro Vásquez-Espinal, A.R. Rodríguez-Domínguez, J.L. Cabellos-Quiroz and A. Muñoz-Castro

Inorganica Chimica Acta, 2024, 568, 122062
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MB16− (M=Sc, Y, La): Perfect Bowl‐Like Boron Clusters

Xue Dong, Lin‐Hong Miao, Yu‐Qian Liu, Li‐Juan Cui, Wei Feng and Zhong‐Hua Cui

ChemPhysChem, 2024, 25
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Probing the structural evolution and charge properties of boron clusters doped with two alkaline earth metal atoms Be, Mg, Ca, and Sr

DeHui Zhou, YanFei Hu, QingYang Li, XinCheng Zhang, Qian Wang, YuQuan Yuan and MiaoDan Wei

Physics Letters A, 2024, 509, 129503
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Tuning of Structure Evolution and Electronic Properties through Palladium-Doped Boron Clusters: PdB16 as a Motif for Boron-Based Nanotubes

Weiguo Sun, Dongliang Kang, Bole Chen, Xiaoyu Kuang, Kewei Ding and Cheng Lu

J. Phys. Chem. A, 2020, 124, 9187
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Metalloborospherene Analogs to Metallofullerene

Jordan Burkhardt, Hayden Prescott and Wan-Lu Li

Inorganics, 2024, 12, 193
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Probing the structural evolution, electronic and vibrational properties of neutral and anionic calcium-doped magnesium clusters

Su Hong Liu, Ya Jie Qi, Yu Zhu Jin, Yu Ying Wang, Cong Liu, Pei Sun, Kai Ge Cheng, Ming Xing Zhao and Xiang Nan Li

Results in Physics, 2022, 38, 105635
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Probing the structural and electronic properties of neutral and anionic strontium-doped magnesium clusters

Qing Yang Li, Song Guo Xi, Yan Fei Hu, Yu Quan Yuan, Ya Ru Zhao, Meng Chun Li, Jun Jie Yuan and Yu Jie Yang

Computational Materials Science, 2021, 197, 110605
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Investigating the structural and electronic properties of anionic calcium-doped magnesium clusters

Ting Liu, Yu Quan Yuan, Hang Yang, Hong Ming Jiang, Teng Xin Huang, Jia Hui Gao and Yan Fei Hu

Journal of Molecular Structure, 2023, 1282, 135195
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Structures, electronic and thermodynamic properties of NiB2n (n = 7–11) and their anions: A theoretical study

Chenggang Li, Yingqi Cui, Hao Tian, Qinqin Shao, Jie Zhang, Zigang Shen and Baozeng Ren

Int J of Quantum Chemistry, 2022, 122
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The chemical bonding and adsorption properties of the umbelliform B 6 Fe cluster

Qiman Liu, Yujie Hu, Manli Zhang and Xia Wu

Molecular Physics, 2025, 123
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